#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:45:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179346 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/43/4324338.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4324338
loop_
_publ_author_name
'Ahmed A. Mohamed'
'Simone Ricci'
'Alfredo Burini'
'Rossana Galassi'
'Carlo Santini'
'Gina M. Chiarella'
'Doris Y. Melgarejo'
'John P. Fackler'
_publ_section_title
;
 Halide and Nitrite Recognizing Hexanuclear Metallacycle Copper(II)
 Pyrazolates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1014
_journal_page_last               1020
_journal_paper_doi               10.1021/ic1016824
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C66 H36 Cu6 F36 N14 O8 P2'
_chemical_formula_weight         2280.33
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.246(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   22.366(7)
_cell_length_b                   13.967(7)
_cell_length_c                   29.090(12)
_cell_measurement_reflns_used    5079
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.13
_cell_measurement_theta_min      2.55
_cell_volume                     8411(6)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SMART (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART 1K CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0596
_diffrn_reflns_av_sigmaI/netI    0.0659
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            48215
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.668
_exptl_absorpt_correction_T_max  0.7880
_exptl_absorpt_correction_T_min  0.4446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_description       block
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;

;
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.706
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.957
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     618
_refine_ls_number_reflns         10263
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.0932
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0731P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1219
_refine_ls_wR_factor_ref         0.1358
_reflns_number_gt                5924
_reflns_number_total             10263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1016824_si_001_4.cif
_cod_data_source_block           nitrite
_cod_database_code               4324338
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.63141(2) 0.11894(3) 0.964597(17) 0.03554(13) Uani 1 1 d .
Cu2 Cu 0.71558(2) 0.13646(3) 0.900027(17) 0.03257(13) Uani 1 1 d .
Cu3 Cu 0.66192(2) 0.23666(3) 1.063248(16) 0.03345(13) Uani 1 1 d .
P1 P 0.93256(5) 0.13330(7) 0.71280(4) 0.0323(2) Uani 1 1 d .
O1 O 0.63032(16) 0.1504(3) 0.89994(13) 0.0415(8) Uani 1 1 d .
O2 O 0.80737(14) 0.1348(2) 0.91502(12) 0.0410(7) Uani 1 1 d .
O3 O 0.65246(16) 0.1093(2) 1.03493(11) 0.0440(7) Uani 1 1 d .
O4 O 0.7536(6) 0.1883(8) 0.9825(4) 0.120(3) Uani 0.50 1 d PU
O5 O 0.7088(6) 0.2679(9) 1.0004(5) 0.128(3) Uani 0.50 1 d PU
N1 N 0.56313(14) 0.2107(2) 0.96608(11) 0.0339(7) Uani 1 1 d .
N2 N 0.71428(15) 0.2514(2) 0.85607(11) 0.0348(7) Uani 1 1 d .
N3 N 0.77108(15) 0.2995(2) 0.87185(11) 0.0367(7) Uani 1 1 d .
N4 N 0.57731(14) 0.2653(2) 1.00759(11) 0.0345(7) Uani 1 1 d .
N5 N 0.71063(14) 0.0034(2) 0.92706(11) 0.0331(7) Uani 1 1 d .
N6 N 0.67482(15) -0.0031(2) 0.95556(12) 0.0370(7) Uani 1 1 d .
N7 N 0.7500 0.2500 1.0000 0.132(3) Uani 1 2 d SU
N8 N 1.0000 0.0931(3) 0.7500 0.0377(11) Uani 1 2 d S
F1 F 0.47829(16) 0.0810(2) 0.89376(12) 0.0859(10) Uani 1 1 d .
F2 F 0.40489(12) 0.1905(3) 0.87124(11) 0.0845(10) Uani 1 1 d .
F3 F 0.48859(14) 0.2023(3) 0.85369(10) 0.0792(9) Uani 1 1 d .
F4 F 0.61302(16) 0.1592(2) 0.76905(16) 0.1127(14) Uani 1 1 d .
F5 F 0.56989(13) 0.2544(3) 0.80263(12) 0.0917(11) Uani 1 1 d .
F6 F 0.58499(16) 0.2980(3) 0.73931(11) 0.1007(12) Uani 1 1 d .
F7 F 0.82716(17) 0.5062(2) 0.86521(12) 0.0921(11) Uani 1 1 d .
F8 F 0.82750(16) 0.4466(3) 0.79754(11) 0.0905(11) Uani 1 1 d .
F9 F 0.88166(14) 0.3784(2) 0.86760(13) 0.0922(11) Uani 1 1 d .
F10 F 0.54460(16) 0.3300(2) 1.08904(10) 0.0767(9) Uani 1 1 d .
F11 F 0.46159(13) 0.4034(2) 1.03683(12) 0.0828(10) Uani 1 1 d .
F12 F 0.55772(14) 0.45537(19) 1.05159(11) 0.0680(8) Uani 1 1 d .
F13 F 0.74916(14) -0.0591(2) 0.84877(10) 0.0696(8) Uani 1 1 d .
F14 F 0.83198(12) -0.0789(2) 0.91508(12) 0.0698(8) Uani 1 1 d .
F15 F 0.77146(15) -0.19864(19) 0.88277(12) 0.0772(9) Uani 1 1 d .
F16 F 0.6692(2) -0.1159(3) 1.04660(13) 0.0968(12) Uani 1 1 d .
F17 F 0.6269(2) -0.2244(2) 0.99225(16) 0.1128(15) Uani 1 1 d .
F18 F 0.58029(17) -0.0879(2) 0.98692(14) 0.0893(10) Uani 1 1 d .
C1 C 0.50024(17) 0.2281(3) 0.93699(14) 0.0337(8) Uani 1 1 d .
C2 C 0.47353(18) 0.2923(3) 0.95936(14) 0.0403(9) Uani 1 1 d .
H2 H 0.4316 0.3160 0.9474 0.048 Uiso 1 1 calc R
C3 C 0.4680(2) 0.1755(4) 0.88893(16) 0.0505(11) Uani 1 1 d .
C4 C 0.67707(19) 0.2876(3) 0.81085(14) 0.0382(9) Uani 1 1 d .
C5 C 0.7102(2) 0.3584(3) 0.79662(15) 0.0482(11) Uani 1 1 d .
H5 H 0.6961 0.3946 0.7676 0.058 Uiso 1 1 calc R
C6 C 0.7693(2) 0.3620(3) 0.83611(15) 0.0421(10) Uani 1 1 d .
C7 C 0.6116(2) 0.2490(3) 0.78058(16) 0.0501(11) Uani 1 1 d .
C8 C 0.8268(3) 0.4232(4) 0.84213(19) 0.0633(14) Uani 1 1 d .
C9 C 0.52346(18) 0.3138(3) 1.00381(14) 0.0361(9) Uani 1 1 d .
C10 C 0.5219(2) 0.3760(3) 1.04514(17) 0.0470(11) Uani 1 1 d .
C11 C 0.72996(18) -0.0857(3) 0.92158(14) 0.0368(9) Uani 1 1 d .
C12 C 0.7070(2) -0.1511(3) 0.94668(15) 0.0412(10) Uani 1 1 d .
H12 H 0.7133 -0.2170 0.9490 0.049 Uiso 1 1 calc R
C13 C 0.6727(2) -0.0961(3) 0.96730(15) 0.0396(9) Uani 1 1 d .
C14 C 0.7707(2) -0.1049(3) 0.89245(18) 0.0481(11) Uani 1 1 d .
C15 C 0.6372(3) -0.1302(3) 0.9978(2) 0.0629(14) Uani 1 1 d .
C16 C 0.8724(2) 0.1230(3) 0.73978(15) 0.0377(9) Uani 1 1 d .
C17 C 0.8887(2) 0.0909(4) 0.78777(16) 0.0572(13) Uani 1 1 d .
H17 H 0.9312 0.0732 0.8063 0.069 Uiso 1 1 calc R
C18 C 0.8421(3) 0.0846(5) 0.80901(18) 0.0745(17) Uani 1 1 d .
H18 H 0.8536 0.0627 0.8414 0.089 Uiso 1 1 calc R
C19 C 0.7795(3) 0.1110(4) 0.7819(2) 0.0671(15) Uani 1 1 d .
H19 H 0.7488 0.1076 0.7962 0.080 Uiso 1 1 calc R
C20 C 0.7618(2) 0.1426(4) 0.7336(2) 0.0684(15) Uani 1 1 d .
H20 H 0.7193 0.1597 0.7152 0.082 Uiso 1 1 calc R
C21 C 0.8081(2) 0.1485(3) 0.71267(19) 0.0576(13) Uani 1 1 d .
H21 H 0.7962 0.1698 0.6801 0.069 Uiso 1 1 calc R
C22 C 0.93349(19) 0.2569(3) 0.69452(14) 0.0385(9) Uani 1 1 d .
C23 C 0.9114(2) 0.3293(3) 0.71655(17) 0.0497(11) Uani 1 1 d .
H23 H 0.8932 0.3144 0.7396 0.060 Uiso 1 1 calc R
C24 C 0.9165(2) 0.4249(3) 0.7041(2) 0.0665(14) Uani 1 1 d .
H24 H 0.9011 0.4733 0.7186 0.080 Uiso 1 1 calc R
C25 C 0.9439(3) 0.4481(4) 0.6707(2) 0.0705(16) Uani 1 1 d .
H25 H 0.9478 0.5119 0.6630 0.085 Uiso 1 1 calc R
C26 C 0.9658(3) 0.3764(4) 0.6487(2) 0.0727(16) Uani 1 1 d .
H26 H 0.9842 0.3920 0.6259 0.087 Uiso 1 1 calc R
C27 C 0.9607(2) 0.2803(3) 0.66024(16) 0.0513(11) Uani 1 1 d .
H27 H 0.9754 0.2323 0.6450 0.062 Uiso 1 1 calc R
C28 C 0.90700(19) 0.0609(3) 0.65688(14) 0.0392(9) Uani 1 1 d .
C29 C 0.9377(3) -0.0234(3) 0.65580(18) 0.0574(12) Uani 1 1 d .
H29 H 0.9719 -0.0441 0.6839 0.069 Uiso 1 1 calc R
C30 C 0.9178(4) -0.0783(4) 0.6127(2) 0.0804(18) Uani 1 1 d .
H30 H 0.9396 -0.1347 0.6123 0.096 Uiso 1 1 calc R
C31 C 0.8680(3) -0.0516(5) 0.5719(2) 0.0819(19) Uani 1 1 d .
H31 H 0.8544 -0.0900 0.5437 0.098 Uiso 1 1 calc R
C32 C 0.8372(3) 0.0328(6) 0.5720(2) 0.099(2) Uani 1 1 d .
H32 H 0.8030 0.0520 0.5435 0.119 Uiso 1 1 calc R
C33 C 0.8562(3) 0.0904(4) 0.61419(19) 0.0826(19) Uani 1 1 d .
H33 H 0.8352 0.1480 0.6138 0.099 Uiso 1 1 calc R
H1 H 0.622(2) 0.187(3) 0.8938(16) 0.013(13) Uiso 1 1 d .
H3 H 0.684(3) 0.078(4) 1.050(2) 0.09(2) Uiso 1 1 d .
H22 H 0.824(2) 0.103(3) 0.9333(16) 0.037(14) Uiso 1 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Cu1 O1 164.65(15) . .
O3 Cu1 N1 84.46(13) . .
O1 Cu1 N1 98.47(14) . .
O3 Cu1 N6 98.22(13) . .
O1 Cu1 N6 83.94(14) . .
N1 Cu1 N6 161.00(13) . .
O1 Cu2 O2 166.97(14) . .
O1 Cu2 N5 83.90(14) . .
O2 Cu2 N5 96.35(13) . .
O1 Cu2 N2 98.10(14) . .
O2 Cu2 N2 84.99(13) . .
N5 Cu2 N2 165.27(12) . .
O1 Cu2 O4 86.9(3) . .
O2 Cu2 O4 80.2(3) . .
N5 Cu2 O4 86.5(3) . .
N2 Cu2 O4 108.2(3) . .
O3 Cu3 O2 162.92(13) . 7_657
O3 Cu3 N3 95.32(13) . 7_657
O2 Cu3 N3 83.03(14) 7_657 7_657
O3 Cu3 N4 85.55(13) . .
O2 Cu3 N4 100.80(13) 7_657 .
N3 Cu3 N4 163.76(13) 7_657 .
N8 P1 C16 110.37(15) . .
N8 P1 C22 115.1(2) . .
C16 P1 C22 107.33(18) . .
N8 P1 C28 108.00(18) . .
C16 P1 C28 108.18(18) . .
C22 P1 C28 107.66(19) . .
Cu2 O1 Cu1 109.36(17) . .
Cu2 O1 H1 108(5) . .
Cu1 O1 H1 114(5) . .
Cu2 O2 Cu3 106.12(14) . 7_657
Cu2 O2 H22 114(4) . .
Cu3 O2 H22 109(4) 7_657 .
Cu1 O3 Cu3 109.38(14) . .
Cu1 O3 H3 116(4) . .
Cu3 O3 H3 109(4) . .
O5 O4 N7 56.5(9) 7_657 .
O5 O4 Cu2 127.4(13) 7_657 .
N7 O4 Cu2 135.1(9) . .
N7 O5 O4 62.5(10) . 7_657
N4 N1 C1 106.9(3) . .
N4 N1 Cu1 117.0(2) . .
C1 N1 Cu1 135.8(3) . .
N3 N2 C4 107.2(3) . .
N3 N2 Cu2 112.8(2) . .
C4 N2 Cu2 139.0(3) . .
C6 N3 N2 108.1(3) . .
C6 N3 Cu3 133.8(3) . 7_657
N2 N3 Cu3 118.1(2) . 7_657
C9 N4 N1 107.9(3) . .
C9 N4 Cu3 134.8(3) . .
N1 N4 Cu3 115.8(2) . .
C11 N5 N6 107.5(3) . .
C11 N5 Cu2 136.9(3) . .
N6 N5 Cu2 115.3(2) . .
C13 N6 N5 107.7(3) . .
C13 N6 Cu1 135.4(3) . .
N5 N6 Cu1 116.5(2) . .
O5 N7 O5 180.0(16) 7_657 .
O5 N7 O4 61.0(8) 7_657 .
O5 N7 O4 119.0(8) . .
O5 N7 O4 119.0(8) 7_657 7_657
O5 N7 O4 61.0(8) . 7_657
O4 N7 O4 180.0(12) . 7_657
P1 N8 P1 138.6(3) 2_756 .
N1 C1 C2 110.8(3) . .
N1 C1 C3 120.7(3) . .
C2 C1 C3 128.4(4) . .
C1 C2 C9 104.0(3) . .
C1 C2 H2 128.0 . .
C9 C2 H2 128.0 . .
F2 C3 F3 106.6(4) . .
F2 C3 F1 108.3(4) . .
F3 C3 F1 105.2(4) . .
F2 C3 C1 110.5(4) . .
F3 C3 C1 113.3(4) . .
F1 C3 C1 112.5(4) . .
N2 C4 C5 110.6(4) . .
N2 C4 C7 122.7(4) . .
C5 C4 C7 126.5(4) . .
C6 C5 C4 103.2(4) . .
C6 C5 H5 128.4 . .
C4 C5 H5 128.4 . .
N3 C6 C5 110.9(4) . .
N3 C6 C8 120.4(4) . .
C5 C6 C8 128.7(4) . .
F4 C7 F6 108.2(4) . .
F4 C7 F5 105.7(4) . .
F6 C7 F5 104.9(4) . .
F4 C7 C4 112.6(4) . .
F6 C7 C4 110.8(4) . .
F5 C7 C4 114.1(4) . .
F9 C8 F7 107.5(4) . .
F9 C8 F8 107.9(5) . .
F7 C8 F8 105.9(4) . .
F9 C8 C6 111.6(4) . .
F7 C8 C6 113.3(4) . .
F8 C8 C6 110.5(4) . .
N4 C9 C2 110.3(3) . .
N4 C9 C10 121.2(4) . .
C2 C9 C10 128.4(4) . .
F11 C10 F12 107.4(4) . .
F11 C10 F10 107.5(4) . .
F12 C10 F10 105.8(4) . .
F11 C10 C9 110.6(4) . .
F12 C10 C9 113.5(4) . .
F10 C10 C9 111.7(4) . .
N5 C11 C12 110.4(3) . .
N5 C11 C14 121.9(4) . .
C12 C11 C14 127.7(4) . .
C13 C12 C11 103.9(3) . .
C13 C12 H12 128.0 . .
C11 C12 H12 128.0 . .
N6 C13 C12 110.5(3) . .
N6 C13 C15 122.8(4) . .
C12 C13 C15 126.7(4) . .
F14 C14 F13 105.8(4) . .
F14 C14 F15 106.3(3) . .
F13 C14 F15 107.2(4) . .
F14 C14 C11 114.1(4) . .
F13 C14 C11 112.1(3) . .
F15 C14 C11 110.8(4) . .
F18 C15 F17 107.6(5) . .
F18 C15 F16 105.4(4) . .
F17 C15 F16 105.8(4) . .
F18 C15 C13 113.5(4) . .
F17 C15 C13 110.7(4) . .
F16 C15 C13 113.4(4) . .
C17 C16 C21 118.5(4) . .
C17 C16 P1 120.8(3) . .
C21 C16 P1 120.8(3) . .
C16 C17 C18 120.7(5) . .
C16 C17 H17 119.6 . .
C18 C17 H17 119.6 . .
C19 C18 C17 119.8(5) . .
C19 C18 H18 120.1 . .
C17 C18 H18 120.1 . .
C18 C19 C20 120.5(5) . .
C18 C19 H19 119.8 . .
C20 C19 H19 119.8 . .
C19 C20 C21 119.5(5) . .
C19 C20 H20 120.3 . .
C21 C20 H20 120.3 . .
C20 C21 C16 121.0(5) . .
C20 C21 H21 119.5 . .
C16 C21 H21 119.5 . .
C23 C22 C27 119.4(4) . .
C23 C22 P1 121.0(3) . .
C27 C22 P1 119.5(3) . .
C22 C23 C24 119.8(4) . .
C22 C23 H23 120.1 . .
C24 C23 H23 120.1 . .
C25 C24 C23 120.8(5) . .
C25 C24 H24 119.6 . .
C23 C24 H24 119.6 . .
C24 C25 C26 119.4(5) . .
C24 C25 H25 120.3 . .
C26 C25 H25 120.3 . .
C25 C26 C27 120.8(5) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C22 C27 C26 119.7(5) . .
C22 C27 H27 120.2 . .
C26 C27 H27 120.2 . .
C29 C28 C33 118.8(4) . .
C29 C28 P1 120.6(3) . .
C33 C28 P1 120.6(3) . .
C28 C29 C30 120.2(5) . .
C28 C29 H29 119.9 . .
C30 C29 H29 119.9 . .
C31 C30 C29 121.4(6) . .
C31 C30 H30 119.3 . .
C29 C30 H30 119.3 . .
C30 C31 C32 119.3(5) . .
C30 C31 H31 120.3 . .
C32 C31 H31 120.3 . .
C31 C32 C33 121.0(6) . .
C31 C32 H32 119.5 . .
C33 C32 H32 119.5 . .
C28 C33 C32 119.3(5) . .
C28 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.922(3) .
Cu1 O1 1.923(4) .
Cu1 N1 2.007(3) .
Cu1 N6 2.027(3) .
Cu2 O1 1.916(3) .
Cu2 O2 1.931(3) .
Cu2 N5 2.037(3) .
Cu2 N2 2.046(3) .
Cu2 O4 2.336(11) .
Cu3 O3 1.938(3) .
Cu3 O2 1.940(3) 7_657
Cu3 N3 1.981(3) 7_657
Cu3 N4 2.011(3) .
P1 N8 1.5894(19) .
P1 C16 1.803(4) .
P1 C22 1.809(4) .
P1 C28 1.814(4) .
O1 H1 0.55(3) .
O2 Cu3 1.940(3) 7_657
O2 H22 0.68(4) .
O3 H3 0.82(6) .
O4 O5 1.005(14) 7_657
O4 N7 1.020(10) .
O5 N7 0.959(12) .
O5 O4 1.005(14) 7_657
N1 N4 1.360(4) .
N1 C1 1.361(5) .
N2 N3 1.355(4) .
N2 C4 1.360(5) .
N3 C6 1.347(5) .
N3 Cu3 1.981(3) 7_657
N4 C9 1.349(5) .
N5 C11 1.346(5) .
N5 N6 1.356(4) .
N6 C13 1.348(5) .
N7 O5 0.959(12) 7_657
N7 O4 1.020(10) 7_657
N8 P1 1.5894(19) 2_756
F1 C3 1.337(5) .
F2 C3 1.323(5) .
F3 C3 1.327(5) .
F4 C7 1.302(5) .
F5 C7 1.319(5) .
F6 C7 1.312(5) .
F7 C8 1.338(6) .
F8 C8 1.344(5) .
F9 C8 1.327(6) .
F10 C10 1.346(5) .
F11 C10 1.333(5) .
F12 C10 1.339(5) .
F13 C14 1.339(5) .
F14 C14 1.327(5) .
F15 C14 1.340(5) .
F16 C15 1.341(6) .
F17 C15 1.336(5) .
F18 C15 1.329(6) .
C1 C2 1.371(5) .
C1 C3 1.501(6) .
C2 C9 1.384(5) .
C2 H2 0.9300 .
C4 C5 1.390(6) .
C4 C7 1.495(6) .
C5 C6 1.386(6) .
C5 H5 0.9300 .
C6 C8 1.497(6) .
C9 C10 1.494(6) .
C11 C12 1.384(5) .
C11 C14 1.486(6) .
C12 C13 1.374(6) .
C12 H12 0.9300 .
C13 C15 1.475(6) .
C16 C17 1.377(6) .
C16 C21 1.399(6) .
C17 C18 1.402(6) .
C17 H17 0.9300 .
C18 C19 1.372(8) .
C18 H18 0.9300 .
C19 C20 1.381(7) .
C19 H19 0.9300 .
C20 C21 1.387(6) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C23 1.384(6) .
C22 C27 1.389(6) .
C23 C24 1.400(6) .
C23 H23 0.9300 .
C24 C25 1.368(7) .
C24 H24 0.9300 .
C25 C26 1.374(7) .
C25 H25 0.9300 .
C26 C27 1.398(7) .
C26 H26 0.9300 .
C27 H27 0.9300 .
C28 C29 1.369(6) .
C28 C33 1.391(6) .
C29 C30 1.391(7) .
C29 H29 0.9300 .
C30 C31 1.337(9) .
C30 H30 0.9300 .
C31 C32 1.365(9) .
C31 H31 0.9300 .
C32 C33 1.392(7) .
C32 H32 0.9300 .
C33 H33 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O2 Cu2 O1 Cu1 -39.1(7) . .
N5 Cu2 O1 Cu1 52.72(18) . .
N2 Cu2 O1 Cu1 -141.99(17) . .
O4 Cu2 O1 Cu1 -34.1(4) . .
O3 Cu1 O1 Cu2 46.8(6) . .
N1 Cu1 O1 Cu2 146.84(17) . .
N6 Cu1 O1 Cu2 -52.16(18) . .
O1 Cu2 O2 Cu3 -51.6(7) . 7_657
N5 Cu2 O2 Cu3 -141.94(15) . 7_657
N2 Cu2 O2 Cu3 52.80(16) . 7_657
O4 Cu2 O2 Cu3 -56.7(3) . 7_657
O1 Cu1 O3 Cu3 51.7(6) . .
N1 Cu1 O3 Cu3 -50.13(16) . .
N6 Cu1 O3 Cu3 148.82(15) . .
O2 Cu3 O3 Cu1 -64.1(5) 7_657 .
N3 Cu3 O3 Cu1 -147.66(16) 7_657 .
N4 Cu3 O3 Cu1 48.62(16) . .
O1 Cu2 O4 O5 -141.1(16) . 7_657
O2 Cu2 O4 O5 37.7(16) . 7_657
N5 Cu2 O4 O5 134.8(16) . 7_657
N2 Cu2 O4 O5 -43.6(17) . 7_657
O1 Cu2 O4 N7 -63.6(14) . .
O2 Cu2 O4 N7 115.2(14) . .
N5 Cu2 O4 N7 -147.7(14) . .
N2 Cu2 O4 N7 33.9(15) . .
O3 Cu1 N1 N4 33.2(3) . .
O1 Cu1 N1 N4 -131.7(3) . .
N6 Cu1 N1 N4 132.3(4) . .
O3 Cu1 N1 C1 -138.8(4) . .
O1 Cu1 N1 C1 56.4(4) . .
N6 Cu1 N1 C1 -39.6(6) . .
O1 Cu2 N2 N3 140.2(3) . .
O2 Cu2 N2 N3 -27.1(2) . .
N5 Cu2 N2 N3 -123.0(5) . .
O4 Cu2 N2 N3 50.8(4) . .
O1 Cu2 N2 C4 -53.1(4) . .
O2 Cu2 N2 C4 139.7(4) . .
N5 Cu2 N2 C4 43.7(7) . .
O4 Cu2 N2 C4 -142.4(5) . .
C4 N2 N3 C6 -1.9(4) . .
Cu2 N2 N3 C6 169.1(3) . .
C4 N2 N3 Cu3 -179.1(2) . 7_657
Cu2 N2 N3 Cu3 -8.1(3) . 7_657
C1 N1 N4 C9 0.8(4) . .
Cu1 N1 N4 C9 -173.3(2) . .
C1 N1 N4 Cu3 169.0(2) . .
Cu1 N1 N4 Cu3 -5.1(3) . .
O3 Cu3 N4 C9 138.5(4) . .
O2 Cu3 N4 C9 -57.5(4) 7_657 .
N3 Cu3 N4 C9 44.8(7) 7_657 .
O3 Cu3 N4 N1 -25.6(2) . .
O2 Cu3 N4 N1 138.4(2) 7_657 .
N3 Cu3 N4 N1 -119.3(5) 7_657 .
O1 Cu2 N5 C11 142.1(4) . .
O2 Cu2 N5 C11 -51.1(4) . .
N2 Cu2 N5 C11 43.4(7) . .
O4 Cu2 N5 C11 -130.7(5) . .
O1 Cu2 N5 N6 -31.7(3) . .
O2 Cu2 N5 N6 135.2(3) . .
N2 Cu2 N5 N6 -130.4(5) . .
O4 Cu2 N5 N6 55.5(4) . .
C11 N5 N6 C13 0.1(4) . .
Cu2 N5 N6 C13 175.6(2) . .
C11 N5 N6 Cu1 -174.1(2) . .
Cu2 N5 N6 Cu1 1.4(3) . .
O3 Cu1 N6 C13 52.7(4) . .
O1 Cu1 N6 C13 -142.6(4) . .
N1 Cu1 N6 C13 -44.2(6) . .
O3 Cu1 N6 N5 -135.1(3) . .
O1 Cu1 N6 N5 29.5(3) . .
N1 Cu1 N6 N5 128.0(4) . .
O4 O5 N7 O5 148.1(18) 7_657 7_657
O4 O5 N7 O4 180.000(6) 7_657 .
Cu2 O4 N7 O5 -111.7(18) . 7_657
O5 O4 N7 O5 180.000(5) 7_657 .
Cu2 O4 N7 O5 68.3(18) . .
O5 O4 N7 O4 -158(4) 7_657 7_657
Cu2 O4 N7 O4 91(3) . 7_657
C16 P1 N8 P1 -103.38(15) . 2_756
C22 P1 N8 P1 18.26(14) . 2_756
C28 P1 N8 P1 138.55(15) . 2_756
N4 N1 C1 C2 -0.6(4) . .
Cu1 N1 C1 C2 171.9(3) . .
N4 N1 C1 C3 -177.2(3) . .
Cu1 N1 C1 C3 -4.7(6) . .
N1 C1 C2 C9 0.1(4) . .
C3 C1 C2 C9 176.4(4) . .
N1 C1 C3 F2 169.0(4) . .
C2 C1 C3 F2 -6.9(6) . .
N1 C1 C3 F3 -71.4(5) . .
C2 C1 C3 F3 112.7(5) . .
N1 C1 C3 F1 47.8(5) . .
C2 C1 C3 F1 -128.1(4) . .
N3 N2 C4 C5 1.1(4) . .
Cu2 N2 C4 C5 -166.1(3) . .
N3 N2 C4 C7 177.2(4) . .
Cu2 N2 C4 C7 10.0(6) . .
N2 C4 C5 C6 0.0(5) . .
C7 C4 C5 C6 -175.8(4) . .
N2 N3 C6 C5 2.0(5) . .
Cu3 N3 C6 C5 178.5(3) 7_657 .
N2 N3 C6 C8 -177.6(4) . .
Cu3 N3 C6 C8 -1.1(7) 7_657 .
C4 C5 C6 N3 -1.2(5) . .
C4 C5 C6 C8 178.3(5) . .
N2 C4 C7 F4 -60.5(6) . .
C5 C4 C7 F4 114.9(5) . .
N2 C4 C7 F6 178.1(4) . .
C5 C4 C7 F6 -6.5(7) . .
N2 C4 C7 F5 60.0(6) . .
C5 C4 C7 F5 -124.6(5) . .
N3 C6 C8 F9 32.8(7) . .
C5 C6 C8 F9 -146.7(5) . .
N3 C6 C8 F7 -88.6(5) . .
C5 C6 C8 F7 91.9(6) . .
N3 C6 C8 F8 152.8(4) . .
C5 C6 C8 F8 -26.7(8) . .
N1 N4 C9 C2 -0.8(4) . .
Cu3 N4 C9 C2 -165.8(3) . .
N1 N4 C9 C10 176.2(4) . .
Cu3 N4 C9 C10 11.2(6) . .
C1 C2 C9 N4 0.4(4) . .
C1 C2 C9 C10 -176.3(4) . .
N4 C9 C10 F11 -169.5(4) . .
C2 C9 C10 F11 6.9(6) . .
N4 C9 C10 F12 69.8(5) . .
C2 C9 C10 F12 -113.9(5) . .
N4 C9 C10 F10 -49.8(5) . .
C2 C9 C10 F10 126.6(4) . .
N6 N5 C11 C12 -0.2(4) . .
Cu2 N5 C11 C12 -174.3(3) . .
N6 N5 C11 C14 -179.7(4) . .
Cu2 N5 C11 C14 6.3(6) . .
N5 C11 C12 C13 0.2(4) . .
C14 C11 C12 C13 179.6(4) . .
N5 N6 C13 C12 0.0(4) . .
Cu1 N6 C13 C12 172.6(3) . .
N5 N6 C13 C15 -179.5(4) . .
Cu1 N6 C13 C15 -6.8(7) . .
C11 C12 C13 N6 -0.1(5) . .
C11 C12 C13 C15 179.3(4) . .
N5 C11 C14 F14 74.2(5) . .
C12 C11 C14 F14 -105.2(5) . .
N5 C11 C14 F13 -46.1(5) . .
C12 C11 C14 F13 134.5(4) . .
N5 C11 C14 F15 -165.9(4) . .
C12 C11 C14 F15 14.7(6) . .
N6 C13 C15 F18 41.0(7) . .
C12 C13 C15 F18 -138.4(5) . .
N6 C13 C15 F17 162.1(4) . .
C12 C13 C15 F17 -17.3(7) . .
N6 C13 C15 F16 -79.2(6) . .
C12 C13 C15 F16 101.4(5) . .
N8 P1 C16 C17 4.7(4) . .
C22 P1 C16 C17 -121.4(4) . .
C28 P1 C16 C17 122.6(4) . .
N8 P1 C16 C21 -176.1(4) . .
C22 P1 C16 C21 57.7(4) . .
C28 P1 C16 C21 -58.2(4) . .
C21 C16 C17 C18 -0.4(7) . .
P1 C16 C17 C18 178.8(4) . .
C16 C17 C18 C19 -0.3(8) . .
C17 C18 C19 C20 0.8(9) . .
C18 C19 C20 C21 -0.7(9) . .
C19 C20 C21 C16 0.0(8) . .
C17 C16 C21 C20 0.5(7) . .
P1 C16 C21 C20 -178.7(4) . .
N8 P1 C22 C23 -100.2(3) . .
C16 P1 C22 C23 23.0(4) . .
C28 P1 C22 C23 139.3(4) . .
N8 P1 C22 C27 75.5(4) . .
C16 P1 C22 C27 -161.2(3) . .
C28 P1 C22 C27 -45.0(4) . .
C27 C22 C23 C24 0.1(7) . .
P1 C22 C23 C24 175.8(3) . .
C22 C23 C24 C25 -0.8(7) . .
C23 C24 C25 C26 0.9(8) . .
C24 C25 C26 C27 -0.4(8) . .
C23 C22 C27 C26 0.5(7) . .
P1 C22 C27 C26 -175.3(4) . .
C25 C26 C27 C22 -0.3(8) . .
N8 P1 C28 C29 12.0(4) . .
C16 P1 C28 C29 -107.5(4) . .
C22 P1 C28 C29 136.8(4) . .
N8 P1 C28 C33 -167.5(4) . .
C16 P1 C28 C33 73.0(5) . .
C22 P1 C28 C33 -42.7(5) . .
C33 C28 C29 C30 -0.4(7) . .
P1 C28 C29 C30 -179.8(4) . .
C28 C29 C30 C31 -1.3(9) . .
C29 C30 C31 C32 2.0(10) . .
C30 C31 C32 C33 -1.1(10) . .
C29 C28 C33 C32 1.2(8) . .
P1 C28 C33 C32 -179.3(5) . .
C31 C32 C33 C28 -0.6(10) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.101 0.110 0.154 25 2 ' '
2 0.899 0.110 0.346 25 2 ' '
3 0.601 0.390 0.654 25 2 ' '
4 0.399 0.390 0.846 25 2 ' '
5 0.601 0.610 0.154 25 2 ' '
6 0.399 0.610 0.346 25 2 ' '
7 0.101 0.890 0.654 25 2 ' '
8 0.899 0.890 0.846 25 2 ' '
